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Merged
hechth merged 2 commits into from
Oct 22, 2026
Merged

Bump package version for 0.6.1 release #189

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Initial plan
Copilot Oct 22, 2026
84c34e6
Bump version to 0.6.1
Copilot Oct 22, 2026
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3 changes: 3 additions & 0 deletions CHANGELOG.md
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Expand Up @@ -6,6 +6,9 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/),
and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html).

## Unreleased

## [0.6.1] - 2026-10-22

### Added
- Added `smiles_to_inchi`, `smiles_to_inchikey`, and `inchi_to_inchikey` conversions to the RDKit converter [#179](https://github.com/RECETOX/MSMetaEnhancer/pull/179)
- Added `casno` as source for PubChem conversions, resolved by the PubChem name search
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2 changes: 1 addition & 1 deletion pyproject.toml
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@@ -1,6 +1,6 @@
[tool.poetry]
name = "msmetaenhancer"
version = "0.5.1"
version = "0.6.1"
description = "Repository for tool that adds more annotations (e.g. SMILES, InChI, CAS number) to MSP files (Python version)."
authors = [
"Helge Hecht <helge.hecht@recetox.muni.cz>",
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